Showing NP-Card for Mabuniamide (NP0020608)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 06:00:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:34:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020608 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mabuniamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mabuniamide is found in Okeania. Mabuniamide was first documented in 2019 (PMID: 31549837). Based on a literature review very few articles have been published on Mabuniamide. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0020608 (Mabuniamide)
Mrv1652307042107533D
165168 0 0 0 0 999 V2000
-12.1035 4.0120 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0085 3.0784 -1.2357 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3021 1.8016 -0.7387 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1322 1.2182 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0918 1.9389 0.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0630 -1.4655 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5646 -0.6779 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3104 0.4745 1.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6174 -2.8218 1.5183 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.9053 2.4995 3.0564 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1825 3.0786 2.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.7924 1.4592 1.9944 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.6197 0.2803 0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.1132 3.3057 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6322 2.5490 4.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2854 -1.5923 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0020608 (Mabuniamide)
RDKit 3D
165168 0 0 0 0 0 0 0 0999 V2000
-12.1035 4.0120 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0085 3.0784 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3021 1.8016 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1322 1.2182 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0918 1.9389 0.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9429 -0.0663 0.8410 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.9249 -0.4580 1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9519 -1.0456 0.5495 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0630 -1.4655 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5646 -0.6779 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3104 0.4745 1.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6559 -3.8208 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6174 -2.8218 1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.1825 3.0786 2.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
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78165 1 0
M END
3D SDF for NP0020608 (Mabuniamide)
Mrv1652307042107533D
165168 0 0 0 0 999 V2000
-12.1035 4.0120 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.6322 2.5490 4.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4556 4.5153 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4202 3.3734 2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1695 4.3863 3.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7848 0.8755 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4539 1.4699 3.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9783 0.6577 3.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4058 -1.5642 3.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1643 -3.8241 2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2995 -4.1182 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6868 -2.1748 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9456 0.1174 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6663 2.6009 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6997 3.7621 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3015 2.7295 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2849 3.7518 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5711 0.7284 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3364 1.7669 -2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0263 2.1152 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7513 -1.7123 -4.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3432 -2.1855 -2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5206 -2.1621 -3.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2854 -1.5923 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5700 -3.6733 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1029 -2.9325 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1742 -3.1463 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2994 -0.3429 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1681 -1.5872 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7541 -2.0823 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3731 2.8558 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 1.6294 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 2.9411 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1160 3.2615 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2004 1.5234 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 3.2339 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0528 2.0441 -2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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3 4 1 0 0 0 0
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6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
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27 28 2 0 0 0 0
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37 38 2 0 0 0 0
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65 66 1 0 0 0 0
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67 68 1 0 0 0 0
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16 12 1 0 0 0 0
28 23 1 0 0 0 0
61 56 1 0 0 0 0
68 64 1 0 0 0 0
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1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 0 0 0 0
3 85 1 0 0 0 0
7 86 1 0 0 0 0
7 87 1 0 0 0 0
7 88 1 0 0 0 0
8 89 1 1 0 0 0
9 90 1 0 0 0 0
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16 99 1 1 0 0 0
20100 1 0 0 0 0
20101 1 0 0 0 0
20102 1 0 0 0 0
21103 1 6 0 0 0
22104 1 0 0 0 0
22105 1 0 0 0 0
24106 1 0 0 0 0
25107 1 0 0 0 0
26108 1 0 0 0 0
27109 1 0 0 0 0
28110 1 0 0 0 0
31111 1 0 0 0 0
32112 1 1 0 0 0
33113 1 0 0 0 0
33114 1 0 0 0 0
34115 1 6 0 0 0
35116 1 0 0 0 0
35117 1 0 0 0 0
35118 1 0 0 0 0
36119 1 0 0 0 0
36120 1 0 0 0 0
36121 1 0 0 0 0
40122 1 0 0 0 0
40123 1 0 0 0 0
40124 1 0 0 0 0
41125 1 1 0 0 0
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48128 1 0 0 0 0
49129 1 0 0 0 0
49130 1 0 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
53133 1 0 0 0 0
54134 1 6 0 0 0
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57137 1 0 0 0 0
58138 1 0 0 0 0
59139 1 0 0 0 0
60140 1 0 0 0 0
61141 1 0 0 0 0
65142 1 0 0 0 0
65143 1 0 0 0 0
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76159 1 1 0 0 0
77160 1 0 0 0 0
77161 1 0 0 0 0
77162 1 0 0 0 0
78163 1 0 0 0 0
78164 1 0 0 0 0
78165 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020608
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H87N9O11/c1-14-23-47(68)62(9)39(8)54(73)66-30-21-28-43(66)56(75)64(11)45(33-40-24-17-15-18-25-40)51(70)60-42(32-36(2)3)55(74)65(12)50(38(6)7)53(72)61-49(37(4)5)52(71)59-35-48(69)63(10)46(34-41-26-19-16-20-27-41)57(76)67-31-22-29-44(67)58(77)78-13/h15-20,24-27,36-39,42-46,49-50H,14,21-23,28-35H2,1-13H3,(H,59,71)(H,60,70)(H,61,72)/t39-,42-,43-,44-,45-,46+,49-,50+/m0/s1
> <INCHI_KEY>
BUBPCYJNLILLLQ-KZHFVTEZSA-N
> <FORMULA>
C58H87N9O11
> <MOLECULAR_WEIGHT>
1086.386
> <EXACT_MASS>
1085.652504657
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
119.29250035996559
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2S)-1-[(2R)-2-{2-[(2S)-2-[(2R)-2-[(2S)-N,4-dimethyl-2-[(2S)-2-{N-methyl-1-[(2S)-1-[(2S)-2-(N-methylbutanamido)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]pentanamido]-3-methylbutanamido]-3-methylbutanamido]-N-methylacetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate
> <ALOGPS_LOGP>
4.69
> <JCHEM_LOGP>
3.452006387666666
> <ALOGPS_LOGS>
-5.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.499977667752542
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.021227420047378
> <JCHEM_PKA_STRONGEST_BASIC>
-1.4363967417268673
> <JCHEM_POLAR_SURFACE_AREA>
235.45999999999998
> <JCHEM_REFRACTIVITY>
293.6912
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.01e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-1-[(2R)-2-{2-[(2S)-2-[(2R)-2-[(2S)-N,4-dimethyl-2-[(2S)-2-{N-methyl-1-[(2S)-1-[(2S)-2-(N-methylbutanamido)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]pentanamido]-3-methylbutanamido]-3-methylbutanamido]-N-methylacetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0020608 (Mabuniamide)
RDKit 3D
165168 0 0 0 0 0 0 0 0999 V2000
-12.1035 4.0120 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0085 3.0784 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3021 1.8016 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1322 1.2182 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0918 1.9389 0.7972 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.9429 -0.0663 0.8410 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.9249 -0.4580 1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9519 -1.0456 0.5495 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.0630 -1.4655 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5646 -0.6779 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3104 0.4745 1.3216 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5362 -1.6903 0.8834 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7436 -3.0444 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6559 -3.8208 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6174 -2.8218 1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1852 -1.4444 1.2337 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3508 -0.6575 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7593 0.3777 0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0348 -0.8053 -1.0205 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5788 -1.9104 -1.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1808 0.1572 -1.6752 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8455 1.4680 -2.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8956 1.2224 -3.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5557 1.2806 -4.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4632 1.0491 -5.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7662 0.7466 -5.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1120 0.6876 -3.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1916 0.9219 -2.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8320 0.2779 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 1.3809 -1.3482 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1061 -0.7111 -0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7283 -0.4374 0.0051 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5654 -0.9572 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8205 -2.4270 1.5744 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8840 -3.2517 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5038 -2.7442 3.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7753 -0.8305 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1390 -1.6871 -1.8680 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 -0.3098 -1.1529 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3243 -0.9066 -2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0331 0.7153 -0.2550 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2465 0.4011 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2736 0.8467 1.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4055 -0.2956 0.0986 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4947 -0.4743 1.0648 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1397 0.8463 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4521 1.5617 0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3748 1.2967 2.6137 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9053 2.4995 3.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1825 3.0786 2.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1706 4.3398 3.4989 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4685 2.7352 2.5179 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4744 3.8082 2.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7924 1.4592 1.9944 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6600 0.7676 3.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1013 -0.5609 2.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3522 -1.6753 2.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7695 -2.9513 2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9835 -3.1252 1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7462 -2.0002 1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3182 -0.7253 2.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2729 1.2266 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6197 0.2803 0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3083 1.7630 -0.1499 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2429 2.7802 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3039 2.7970 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0639 1.6279 -1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5577 1.4029 -1.5249 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2743 -0.0119 -1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3666 -0.9299 -1.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8964 -0.3049 -3.1899 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6301 -1.6473 -3.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4265 -1.5438 0.6996 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7708 -2.9196 0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9575 -1.3439 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2174 2.0790 -0.9558 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1062 2.5109 -1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3781 2.2089 -1.8488 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7076 5.0107 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1462 4.1907 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5314 3.6625 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9973 2.7563 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4188 3.5131 -2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3025 2.1356 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1177 1.1216 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7835 -1.5080 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8122 0.1830 2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9455 -0.2760 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2258 -1.9827 1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1573 -2.5703 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9965 -1.0539 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1946 -1.0571 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8322 -3.2088 -0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7303 -3.4412 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0723 -4.3463 2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2450 -4.6222 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4084 -2.9308 2.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6324 -2.9671 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1632 -0.9241 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3990 -2.8897 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6540 -1.7219 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1392 -2.0281 -2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0482 -0.3071 -2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0573 2.0800 -2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2285 2.0188 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5011 1.5241 -4.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1765 1.1004 -6.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5133 0.5561 -5.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1454 0.4352 -3.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5210 0.8601 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4924 -1.6338 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6562 0.7031 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 -0.7088 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2884 -0.3618 2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8901 -2.6528 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4769 -3.6965 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0081 -2.7131 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4801 -4.1286 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0381 -1.8643 3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4252 -3.0195 3.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7911 -3.5952 3.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6121 -1.1356 -3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8087 -1.8629 -1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0863 -0.2323 -2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1771 0.9071 0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5213 -0.6874 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0053 -0.7049 2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0746 0.5325 3.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1132 3.3057 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6322 2.5490 4.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4556 4.5153 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4202 3.3734 2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1695 4.3863 3.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7848 0.8755 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4539 1.4699 3.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9783 0.6577 3.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4058 -1.5642 3.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1643 -3.8241 2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2995 -4.1182 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6868 -2.1748 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9456 0.1174 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6663 2.6009 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6997 3.7621 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3015 2.7295 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2849 3.7518 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.3364 1.7669 -2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0263 2.1152 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7513 -1.7123 -4.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2854 -1.5923 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5700 -3.6733 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1029 -2.9325 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1160 3.2615 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2004 1.5234 -1.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 3.2339 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0528 2.0441 -2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
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78164 1 0
78165 1 0
M END
PDB for NP0020608 (Mabuniamide)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -12.104 4.012 -0.059 0.00 0.00 C+0 HETATM 2 C UNK 0 -12.008 3.078 -1.236 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.302 1.802 -0.739 0.00 0.00 C+0 HETATM 4 C UNK 0 -12.132 1.218 0.323 0.00 0.00 C+0 HETATM 5 O UNK 0 -13.092 1.939 0.797 0.00 0.00 O+0 HETATM 6 N UNK 0 -11.943 -0.066 0.841 0.00 0.00 N+0 HETATM 7 C UNK 0 -12.925 -0.458 1.883 0.00 0.00 C+0 HETATM 8 C UNK 0 -10.952 -1.046 0.550 0.00 0.00 C+0 HETATM 9 C UNK 0 -11.063 -1.466 -0.897 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.565 -0.678 0.946 0.00 0.00 C+0 HETATM 11 O UNK 0 -9.310 0.475 1.322 0.00 0.00 O+0 HETATM 12 N UNK 0 -8.536 -1.690 0.883 0.00 0.00 N+0 HETATM 13 C UNK 0 -8.744 -3.044 0.499 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.656 -3.821 1.166 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.617 -2.822 1.518 0.00 0.00 C+0 HETATM 16 C UNK 0 -7.185 -1.444 1.234 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.351 -0.658 0.358 0.00 0.00 C+0 HETATM 18 O UNK 0 -5.759 0.378 0.884 0.00 0.00 O+0 HETATM 19 N UNK 0 -6.035 -0.805 -1.020 0.00 0.00 N+0 HETATM 20 C UNK 0 -6.579 -1.910 -1.752 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.181 0.157 -1.675 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.846 1.468 -2.050 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.896 1.222 -3.056 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.556 1.281 -4.420 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.463 1.049 -5.416 0.00 0.00 C+0 HETATM 26 C UNK 0 -8.766 0.747 -5.120 0.00 0.00 C+0 HETATM 27 C UNK 0 -9.112 0.688 -3.796 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.192 0.922 -2.763 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.832 0.278 -1.162 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.234 1.381 -1.348 0.00 0.00 O+0 HETATM 31 N UNK 0 -3.106 -0.711 -0.475 0.00 0.00 N+0 HETATM 32 C UNK 0 -1.728 -0.437 0.005 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.565 -0.957 1.387 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.821 -2.427 1.574 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.884 -3.252 0.741 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.504 -2.744 3.039 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.775 -0.831 -1.017 0.00 0.00 C+0 HETATM 38 O UNK 0 -1.139 -1.687 -1.868 0.00 0.00 O+0 HETATM 39 N UNK 0 0.578 -0.310 -1.153 0.00 0.00 N+0 HETATM 40 C UNK 0 1.324 -0.907 -2.231 0.00 0.00 C+0 HETATM 41 C UNK 0 1.033 0.715 -0.255 0.00 0.00 C+0 HETATM 42 C UNK 0 2.247 0.401 0.475 0.00 0.00 C+0 HETATM 43 O UNK 0 2.274 0.847 1.700 0.00 0.00 O+0 HETATM 44 N UNK 0 3.406 -0.296 0.099 0.00 0.00 N+0 HETATM 45 C UNK 0 4.495 -0.474 1.065 0.00 0.00 C+0 HETATM 46 C UNK 0 5.140 0.846 1.264 0.00 0.00 C+0 HETATM 47 O UNK 0 5.452 1.562 0.321 0.00 0.00 O+0 HETATM 48 N UNK 0 5.375 1.297 2.614 0.00 0.00 N+0 HETATM 49 C UNK 0 5.905 2.499 3.056 0.00 0.00 C+0 HETATM 50 C UNK 0 7.183 3.079 2.975 0.00 0.00 C+0 HETATM 51 O UNK 0 7.171 4.340 3.499 0.00 0.00 O+0 HETATM 52 N UNK 0 8.469 2.735 2.518 0.00 0.00 N+0 HETATM 53 C UNK 0 9.474 3.808 2.701 0.00 0.00 C+0 HETATM 54 C UNK 0 8.792 1.459 1.994 0.00 0.00 C+0 HETATM 55 C UNK 0 9.660 0.768 3.073 0.00 0.00 C+0 HETATM 56 C UNK 0 10.101 -0.561 2.684 0.00 0.00 C+0 HETATM 57 C UNK 0 9.352 -1.675 2.943 0.00 0.00 C+0 HETATM 58 C UNK 0 9.770 -2.951 2.582 0.00 0.00 C+0 HETATM 59 C UNK 0 10.983 -3.125 1.937 0.00 0.00 C+0 HETATM 60 C UNK 0 11.746 -2.000 1.674 0.00 0.00 C+0 HETATM 61 C UNK 0 11.318 -0.725 2.039 0.00 0.00 C+0 HETATM 62 C UNK 0 9.273 1.227 0.673 0.00 0.00 C+0 HETATM 63 O UNK 0 8.620 0.280 0.020 0.00 0.00 O+0 HETATM 64 N UNK 0 10.308 1.763 -0.150 0.00 0.00 N+0 HETATM 65 C UNK 0 11.243 2.780 0.238 0.00 0.00 C+0 HETATM 66 C UNK 0 12.304 2.797 -0.812 0.00 0.00 C+0 HETATM 67 C UNK 0 12.064 1.628 -1.694 0.00 0.00 C+0 HETATM 68 C UNK 0 10.558 1.403 -1.525 0.00 0.00 C+0 HETATM 69 C UNK 0 10.274 -0.012 -1.881 0.00 0.00 C+0 HETATM 70 O UNK 0 10.367 -0.930 -1.045 0.00 0.00 O+0 HETATM 71 O UNK 0 9.896 -0.305 -3.190 0.00 0.00 O+0 HETATM 72 C UNK 0 9.630 -1.647 -3.531 0.00 0.00 C+0 HETATM 73 C UNK 0 5.426 -1.544 0.700 0.00 0.00 C+0 HETATM 74 C UNK 0 4.771 -2.920 0.658 0.00 0.00 C+0 HETATM 75 C UNK 0 5.957 -1.344 -0.733 0.00 0.00 C+0 HETATM 76 C UNK 0 1.217 2.079 -0.956 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.106 2.511 -1.575 0.00 0.00 C+0 HETATM 78 C UNK 0 2.378 2.209 -1.849 0.00 0.00 C+0 HETATM 79 H UNK 0 -11.708 5.011 -0.387 0.00 0.00 H+0 HETATM 80 H UNK 0 -13.146 4.191 0.271 0.00 0.00 H+0 HETATM 81 H UNK 0 -11.531 3.663 0.832 0.00 0.00 H+0 HETATM 82 H UNK 0 -12.997 2.756 -1.607 0.00 0.00 H+0 HETATM 83 H UNK 0 -11.419 3.513 -2.049 0.00 0.00 H+0 HETATM 84 H UNK 0 -10.303 2.136 -0.361 0.00 0.00 H+0 HETATM 85 H UNK 0 -11.118 1.122 -1.578 0.00 0.00 H+0 HETATM 86 H UNK 0 -12.784 -1.508 2.190 0.00 0.00 H+0 HETATM 87 H UNK 0 -12.812 0.183 2.772 0.00 0.00 H+0 HETATM 88 H UNK 0 -13.945 -0.276 1.469 0.00 0.00 H+0 HETATM 89 H UNK 0 -11.226 -1.983 1.157 0.00 0.00 H+0 HETATM 90 H UNK 0 -11.157 -2.570 -1.011 0.00 0.00 H+0 HETATM 91 H UNK 0 -11.996 -1.054 -1.369 0.00 0.00 H+0 HETATM 92 H UNK 0 -10.195 -1.057 -1.421 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.832 -3.209 -0.583 0.00 0.00 H+0 HETATM 94 H UNK 0 -9.730 -3.441 0.899 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.072 -4.346 2.072 0.00 0.00 H+0 HETATM 96 H UNK 0 -7.245 -4.622 0.528 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.408 -2.931 2.603 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.632 -2.967 1.024 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.163 -0.924 2.254 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.399 -2.890 -1.255 0.00 0.00 H+0 HETATM 101 H UNK 0 -7.654 -1.722 -1.932 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.139 -2.028 -2.766 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.048 -0.307 -2.739 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.057 2.080 -2.522 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.229 2.019 -1.170 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.501 1.524 -4.611 0.00 0.00 H+0 HETATM 107 H UNK 0 -7.176 1.100 -6.458 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.513 0.556 -5.897 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.145 0.435 -3.565 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.521 0.860 -1.726 0.00 0.00 H+0 HETATM 111 H UNK 0 -3.492 -1.634 -0.287 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.656 0.703 0.055 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.575 -0.709 1.822 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.288 -0.362 2.029 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.890 -2.653 1.398 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.477 -3.696 -0.104 0.00 0.00 H+0 HETATM 117 H UNK 0 0.008 -2.713 0.384 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.480 -4.129 1.310 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.038 -1.864 3.525 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.425 -3.019 3.581 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.791 -3.595 3.116 0.00 0.00 H+0 HETATM 122 H UNK 0 0.612 -1.136 -3.099 0.00 0.00 H+0 HETATM 123 H UNK 0 1.809 -1.863 -1.919 0.00 0.00 H+0 HETATM 124 H UNK 0 2.086 -0.232 -2.596 0.00 0.00 H+0 HETATM 125 H UNK 0 0.177 0.907 0.482 0.00 0.00 H+0 HETATM 126 H UNK 0 3.521 -0.687 -0.831 0.00 0.00 H+0 HETATM 127 H UNK 0 4.005 -0.705 2.058 0.00 0.00 H+0 HETATM 128 H UNK 0 5.075 0.533 3.353 0.00 0.00 H+0 HETATM 129 H UNK 0 5.113 3.306 2.663 0.00 0.00 H+0 HETATM 130 H UNK 0 5.632 2.549 4.211 0.00 0.00 H+0 HETATM 131 H UNK 0 9.456 4.515 1.870 0.00 0.00 H+0 HETATM 132 H UNK 0 10.420 3.373 2.913 0.00 0.00 H+0 HETATM 133 H UNK 0 9.169 4.386 3.645 0.00 0.00 H+0 HETATM 134 H UNK 0 7.785 0.876 2.076 0.00 0.00 H+0 HETATM 135 H UNK 0 10.454 1.470 3.346 0.00 0.00 H+0 HETATM 136 H UNK 0 8.978 0.658 3.970 0.00 0.00 H+0 HETATM 137 H UNK 0 8.406 -1.564 3.443 0.00 0.00 H+0 HETATM 138 H UNK 0 9.164 -3.824 2.787 0.00 0.00 H+0 HETATM 139 H UNK 0 11.300 -4.118 1.663 0.00 0.00 H+0 HETATM 140 H UNK 0 12.687 -2.175 1.171 0.00 0.00 H+0 HETATM 141 H UNK 0 11.946 0.117 1.813 0.00 0.00 H+0 HETATM 142 H UNK 0 11.666 2.601 1.249 0.00 0.00 H+0 HETATM 143 H UNK 0 10.700 3.762 0.160 0.00 0.00 H+0 HETATM 144 H UNK 0 13.302 2.729 -0.281 0.00 0.00 H+0 HETATM 145 H UNK 0 12.285 3.752 -1.419 0.00 0.00 H+0 HETATM 146 H UNK 0 12.571 0.728 -1.228 0.00 0.00 H+0 HETATM 147 H UNK 0 12.336 1.767 -2.736 0.00 0.00 H+0 HETATM 148 H UNK 0 10.026 2.115 -2.173 0.00 0.00 H+0 HETATM 149 H UNK 0 8.751 -1.712 -4.207 0.00 0.00 H+0 HETATM 150 H UNK 0 9.343 -2.186 -2.611 0.00 0.00 H+0 HETATM 151 H UNK 0 10.521 -2.162 -3.974 0.00 0.00 H+0 HETATM 152 H UNK 0 6.285 -1.592 1.360 0.00 0.00 H+0 HETATM 153 H UNK 0 5.570 -3.673 0.443 0.00 0.00 H+0 HETATM 154 H UNK 0 4.103 -2.933 -0.219 0.00 0.00 H+0 HETATM 155 H UNK 0 4.174 -3.146 1.546 0.00 0.00 H+0 HETATM 156 H UNK 0 6.299 -0.343 -0.932 0.00 0.00 H+0 HETATM 157 H UNK 0 5.168 -1.587 -1.489 0.00 0.00 H+0 HETATM 158 H UNK 0 6.754 -2.082 -0.878 0.00 0.00 H+0 HETATM 159 H UNK 0 1.373 2.856 -0.127 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.572 1.629 -2.084 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.748 2.941 -0.806 0.00 0.00 H+0 HETATM 162 H UNK 0 0.116 3.261 -2.340 0.00 0.00 H+0 HETATM 163 H UNK 0 3.200 1.523 -1.592 0.00 0.00 H+0 HETATM 164 H UNK 0 2.866 3.234 -1.778 0.00 0.00 H+0 HETATM 165 H UNK 0 2.053 2.044 -2.904 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 82 83 CONECT 3 2 4 84 85 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 CONECT 7 6 86 87 88 CONECT 8 6 9 10 89 CONECT 9 8 90 91 92 CONECT 10 8 11 12 CONECT 11 10 CONECT 12 10 13 16 CONECT 13 12 14 93 94 CONECT 14 13 15 95 96 CONECT 15 14 16 97 98 CONECT 16 15 17 12 99 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 CONECT 20 19 100 101 102 CONECT 21 19 22 29 103 CONECT 22 21 23 104 105 CONECT 23 22 24 28 CONECT 24 23 25 106 CONECT 25 24 26 107 CONECT 26 25 27 108 CONECT 27 26 28 109 CONECT 28 27 23 110 CONECT 29 21 30 31 CONECT 30 29 CONECT 31 29 32 111 CONECT 32 31 33 37 112 CONECT 33 32 34 113 114 CONECT 34 33 35 36 115 CONECT 35 34 116 117 118 CONECT 36 34 119 120 121 CONECT 37 32 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 122 123 124 CONECT 41 39 42 76 125 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 126 CONECT 45 44 46 73 127 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 128 CONECT 49 48 50 129 130 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 54 CONECT 53 52 131 132 133 CONECT 54 52 55 62 134 CONECT 55 54 56 135 136 CONECT 56 55 57 61 CONECT 57 56 58 137 CONECT 58 57 59 138 CONECT 59 58 60 139 CONECT 60 59 61 140 CONECT 61 60 56 141 CONECT 62 54 63 64 CONECT 63 62 CONECT 64 62 65 68 CONECT 65 64 66 142 143 CONECT 66 65 67 144 145 CONECT 67 66 68 146 147 CONECT 68 67 69 64 148 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 CONECT 72 71 149 150 151 CONECT 73 45 74 75 152 CONECT 74 73 153 154 155 CONECT 75 73 156 157 158 CONECT 76 41 77 78 159 CONECT 77 76 160 161 162 CONECT 78 76 163 164 165 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 2 CONECT 84 3 CONECT 85 3 CONECT 86 7 CONECT 87 7 CONECT 88 7 CONECT 89 8 CONECT 90 9 CONECT 91 9 CONECT 92 9 CONECT 93 13 CONECT 94 13 CONECT 95 14 CONECT 96 14 CONECT 97 15 CONECT 98 15 CONECT 99 16 CONECT 100 20 CONECT 101 20 CONECT 102 20 CONECT 103 21 CONECT 104 22 CONECT 105 22 CONECT 106 24 CONECT 107 25 CONECT 108 26 CONECT 109 27 CONECT 110 28 CONECT 111 31 CONECT 112 32 CONECT 113 33 CONECT 114 33 CONECT 115 34 CONECT 116 35 CONECT 117 35 CONECT 118 35 CONECT 119 36 CONECT 120 36 CONECT 121 36 CONECT 122 40 CONECT 123 40 CONECT 124 40 CONECT 125 41 CONECT 126 44 CONECT 127 45 CONECT 128 48 CONECT 129 49 CONECT 130 49 CONECT 131 53 CONECT 132 53 CONECT 133 53 CONECT 134 54 CONECT 135 55 CONECT 136 55 CONECT 137 57 CONECT 138 58 CONECT 139 59 CONECT 140 60 CONECT 141 61 CONECT 142 65 CONECT 143 65 CONECT 144 66 CONECT 145 66 CONECT 146 67 CONECT 147 67 CONECT 148 68 CONECT 149 72 CONECT 150 72 CONECT 151 72 CONECT 152 73 CONECT 153 74 CONECT 154 74 CONECT 155 74 CONECT 156 75 CONECT 157 75 CONECT 158 75 CONECT 159 76 CONECT 160 77 CONECT 161 77 CONECT 162 77 CONECT 163 78 CONECT 164 78 CONECT 165 78 MASTER 0 0 0 0 0 0 0 0 165 0 336 0 END SMILES for NP0020608 (Mabuniamide)[H]N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)OC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0020608 (Mabuniamide)InChI=1S/C58H87N9O11/c1-14-23-47(68)62(9)39(8)54(73)66-30-21-28-43(66)56(75)64(11)45(33-40-24-17-15-18-25-40)51(70)60-42(32-36(2)3)55(74)65(12)50(38(6)7)53(72)61-49(37(4)5)52(71)59-35-48(69)63(10)46(34-41-26-19-16-20-27-41)57(76)67-31-22-29-44(67)58(77)78-13/h15-20,24-27,36-39,42-46,49-50H,14,21-23,28-35H2,1-13H3,(H,59,71)(H,60,70)(H,61,72)/t39-,42-,43-,44-,45-,46+,49-,50+/m0/s1 3D Structure for NP0020608 (Mabuniamide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H87N9O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1086.3860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1085.65250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl (2S)-1-[(2R)-2-{2-[(2S)-2-[(2R)-2-[(2S)-N,4-dimethyl-2-[(2S)-2-{N-methyl-1-[(2S)-1-[(2S)-2-(N-methylbutanamido)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]pentanamido]-3-methylbutanamido]-3-methylbutanamido]-N-methylacetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl (2S)-1-[(2R)-2-{2-[(2S)-2-[(2R)-2-[(2S)-N,4-dimethyl-2-[(2S)-2-{N-methyl-1-[(2S)-1-[(2S)-2-(N-methylbutanamido)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]pentanamido]-3-methylbutanamido]-3-methylbutanamido]-N-methylacetamido}-3-phenylpropanoyl]pyrrolidine-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC(=O)N(C)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H87N9O11/c1-14-23-47(68)62(9)39(8)54(73)66-30-21-28-43(66)56(75)64(11)45(33-40-24-17-15-18-25-40)51(70)60-42(32-36(2)3)55(74)65(12)50(38(6)7)53(72)61-49(37(4)5)52(71)59-35-48(69)63(10)46(34-41-26-19-16-20-27-41)57(76)67-31-22-29-44(67)58(77)78-13/h15-20,24-27,36-39,42-46,49-50H,14,21-23,28-35H2,1-13H3,(H,59,71)(H,60,70)(H,61,72)/t39-,42-,43-,44-,45-,46+,49-,50+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BUBPCYJNLILLLQ-KZHFVTEZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA025489 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 81360808 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 145721243 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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